(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H15N3O3S — CID 7390299

IUPAC(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCc1nnc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)s1
InChIInChI=1S/C14H15N3O3S/c1-3-11-16-17-14(21-11)15-13(18)12-8(2)19-9-6-4-5-7-10(9)20-12/h4-8,12H,3H2,1-2H3,(H,15,17,18)/t8-,12+/m0/s1
InChIKeyIQLVLROGVWUFAO-QPUJVOFHSA-N
MW305.36 g/mol
LogP2.27
Rot. Bonds3

About (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7390299) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7390299
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCc1nnc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)s1
InChIInChI=1S/C14H15N3O3S/c1-3-11-16-17-14(21-11)15-13(18)12-8(2)19-9-6-4-5-7-10(9)20-12/h4-8,12H,3H2,1-2H3,(H,15,17,18)/t8-,12+/m0/s1
InChIKeyIQLVLROGVWUFAO-QPUJVOFHSA-N
XLogP2.27
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41013836
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379
(2S,3R)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246504
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95156221
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43054016
N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43952327
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63819901
(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 35802231
N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90532526
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7390299) is (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCc1nnc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)s1.
What is the InChIKey of (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IQLVLROGVWUFAO-QPUJVOFHSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-11-16-17-14(21-11)15-13(18)12-8(2)19-9-6-4-5-7-10(9)20-12/h4-8,12H,3H2,1-2H3,(H,15,17,18)/t8-,12+/m0/s1.
What are the key properties of (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 305.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7390299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).